logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC03684658

 MMsINC code: MMs00290026
Type: Neutral
Formula: C13H18N2O3
SMILES:   O(C)c1cccc(OC)c1C(=O)N1CCNCC1
InChI:   InChI=1/C13H18N2O3/c1-17-10-4-3-5-11(18-2)12(10)13(16)15-8-6-14-7-9-15/h3-5,14H,6-9H2,1-2H3

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=88.4466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.298 g/mol  logS: -1.44156  SlogP: 0.7492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169463  Sterimol/B1: 2.50257  Sterimol/B2: 4.04678  Sterimol/B3: 4.24692
  Sterimol/B4: 8.96893  Sterimol/L: 12.0045 
 
 Surface and Volume Properties
  Accessible surface: 471.855  Positive charged surface: 384.376  Negative charged surface: 87.4792  Volume: 244.125
  Hydrophobic surface: 408.143  Hydrophilic surface: 63.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00290027
ASINEX-ZINC03684658